Month: April 2022

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Discovery of novel bacterial FabH inhibitors (Pyrazol-Benzimidazole amide derivatives): Design, synthesis, bioassay, molecular docking and crystal structure determination, published in 2019-06-01, which mentions a compound: 3222-47-7, Name is 6-Methylnicotinic acid, Molecular C7H7NO2, Product Details of 3222-47-7.

The enzyme FabH catalyzes the initial step of fatty acid biosynthesis that is essential for bacterial survival. Therefore, FabH has been identified as an attractive target for the development of new antibacterial agents. We present here the discovery of a promising new series of Pyrazol-Benzimidazole amides with low toxicity and potent FabH inhibitory. Twenty-seven novel compounds have been synthesized, and all the compounds were characterized by 1H NMR, 13C NMR and MS. Afterwards they were evaluated for in-vitro antibacterial activities against E. coli, P. aeruginosa, B. subtilis and S. aureus, along with E. coli FabH inhibition and cytotoxicity test. Some compounds proved to be of low toxicity and potent, especially compound I exhibited the most potential to be a new drug with MIC of 0.49-0.98 μg/mL against the tested bacterial strains and IC50 of 1.22 μM against E. coli FabH. Some analogs with low range MIC against wild type Xanthomonas Campestris exhibited no inhibition against FabH-deficient mutant strain, which firmly proved the class of compounds arrived at antibacterial activity via interacting with FabH. In silico ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) evaluation also pointed out that these compounds are potential for druggability. Further, effective overall docking scores of all the compounds have been recorded, and docking simulation of compound I into E. coli FabH binding pocket has been conducted, where solid binding interactions has been identified.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Synthetic Route of C10H7F2N3O. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Optimization and study on the synthesis of fluconazole. Author is Wu, Chunli; Li, Xing; Shi, Xiufang; Shi, Yuntao; Wang, Minglin.

An improved process for the preparation of fluconazole is described. 1,3-Difluorobenzene underwent Friedel-Crafts acetylation with chloroacetyl chloride without solvent to give 2,4-difluorophenylacetyl chloride in 98% yield. This chloride was substituted with 1H-1,2,4-triazole in refluxing toluene in the presence of sodium bicarbonate, leading to 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone in 71% yield. Finally, one-pot Corey-Chaykovsky reaction of the carbonyl with Me3SOI followed by ring-opening with 1H-1,2,4-triazole to afford fluconazole in 76% yield.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Reference of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Design and synthesis of fluconazole/bile acid conjugate using click reaction. Author is Pore, Vandana S.; Aher, Nilkanth G.; Kumar, Manish; Shukla, Praveen K..

Novel fluconazole/bile acid conjugates I (R1 = H, OH) and II (R2 = H, OH) were designed and their regioselective synthesis was achieved in very high yield via Cu(I) catalyzed intermol. 1,3-dipolar cycloaddition These new mols. showed good antifungal activity against Candida species.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Recommanded Product: 65705-44-4. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 4-(4-Bromophenyl)-5-methylthiazol-2-amine, is researched, Molecular C10H9BrN2S, CAS is 65705-44-4, about Discovery of thiazolyl-phthalazinone acetamides as potent glucose uptake activators via high-throughput screening.

With the aim to discover orally active small mols. that stimulate glucose uptake, high throughput screening of a library of 5000 drug-like compounds was conducted in differentiated skeletal muscle cells in presence of insulin. N-Substituted phthalazinone acetamide was identified as a potential glucose uptake modulator. Several novel derivatives were synthesized to establish structure activity relationships. Identified lead thiazolyl-phthalazinone acetamide (7114863; I) increased glucose uptake (EC50 of 0.07±0.02 μM) in differentiated skeletal muscle cells in presence of insulin. Furthermore, I was superior to rosiglitazone under similar exptl. conditions without inducing PPAR-γ agonist activity thus making it a very interesting scaffold.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 3222-47-7, is researched, SMILESS is O=C(O)C1=CN=C(C)C=C1, Molecular C7H7NO2Journal, Article, Research Support, N.I.H., Extramural, Journal of Biological Chemistry called The small molecule GAT1508 activates brain-specific GIRK1/2 channel heteromers and facilitates conditioned fear extinction in rodents, Author is Xu, Yu; Cantwell, Lucas; Molosh, Andrei I.; Plant, Leigh D.; Gazgalis, Dimitris; Fitz, Stephanie D.; Dustrude, Erik T.; Yang, Yuchen; Kawano, Takeharu; Garai, Sumanta; Noujaim, Sami F.; Shekhar, Anantha; Logothetis, Diomedes E.; Thakur, Ganesh A., the main research direction is GIRK1 GIRK2 channel activator preparation fear posttraumatic stress disorder; GIRK channels; PIP2; basolateral amygdala; medicinal chemistry; neurophysiology; phosphoinositide; potassium channel; small molecule; specific activator.Recommanded Product: 3222-47-7.

G-protein- gated inwardly-rectifying K+ (GIRK) channels are targets of Gi/o-protein-signaling systems that inhibit cell excitability. GIRK channels exist as homotetramers (GIRK2 and GIRK4) or heterotetramers with nonfunctional homomeric subunits (GIRK1 and GIRK3). Although they have been implicated in multiple conditions, the lack of selective GIRK drugs that discriminate among the different GIRK channel subtypes has hampered investigations into their precise physiol. relevance and therapeutic potential. Here, we report on a highly-specific, potent, and efficacious activator of brain GIRK1/2 channels. Using a chem. screen and electrophysiol. assays, we found that this activator, the bromothiophene-substituted small mol. GAT1508, is specific for brain-expressed GIRK1/2 channels rather than for cardiac GIRK1/4 channels. Computational models predicted a GAT1508- binding site validated by exptl. mutagenesis experiments, providing insights into how urea-based compounds engage distant GIRK1 residues required for channel activation. Furthermore, we provide computational and exptl. evidence that GAT1508 is an allosteric modulator of channel-phosphatidylinositol 4,5-bisphosphate interactions. Through brain-slice electrophysiol., we show that subthreshold GAT1508 concentrations directly stimulate GIRK currents in the basolateral amygdala (BLA) and potentiate baclofen-induced currents. Of note, GAT1508 effectively extinguished conditioned fear in rodents and lacked cardiac and behavioral side effects, suggesting its potential for use in pharmacotherapy for post-traumatic stress disorder. In summary, our findings indicate that the small mol. GAT1508 has high specificity for brain GIRK1/2 channel subunits, directly or allosterically activates GIRK1/2 channels in the BLA, and facilitates fear extinction in a rodent model.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 6-Methylnicotinic acid(SMILESS: O=C(O)C1=CN=C(C)C=C1,cas:3222-47-7) is researched.HPLC of Formula: 305798-02-1. The article 《Catalytic enantioselective pyridine N-oxidation》 in relation to this compound, is published in ChemRxiv. Let’s take a look at the latest research on this compound (cas:3222-47-7).

The catalytic, enantioselective N-oxidation of substituted pyridines is described. The approach is predicated on a biomol.-inspired catalytic cycle wherein high levels of asym. induction are provided by aspartic acid-containing peptides as the aspartyl side chain shuttles between free acid and peracid forms. Desymmetrizations of bis(pyridine) substrates bearing a remote pro-stereogenic center are demonstrated, presenting a new entry into chiral pyridine frameworks in a heterocycle-rich mol. environment. Representative functionalizations of the enantioenriched pyridine N-oxides further document the utility of this approach. Demonstration of the asym. N-oxidation in two venerable drug-like scaffolds, Loratadine and Varenicline, show the likely generality of the method for highly variable and distinct chiral environments, while also revealing that the approach is applicable to both pyridines and 1,4-pyrazines.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Computed Properties of C10H7F2N3O. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Method development and validation study for quantitative determination of genotoxic impurity and its precursor in fluconazole sample by liquid chromatography-tandem mass spectrometry.

Objective: The objective of this work is method development and validation study for quant. determination of 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole, a genotoxic impurity and its precursor in a fluconazole drug sample by liquid chromatog.-tandem mass spectrometry. Methods: LC-MS/MS anal. of these impurities was performed on Hypersil BDS C18 (100 mm x 4.0 mm, 3 μm) column. 5 mmol ammonium acetate and acetonitrile in the ratio of 65:35 (volume/volume) was used as the mobile phase with a flow rate of 0.4 mL/min. The developed method was accomplished with a short run time of 10 min. Triple quadrupole mass detector coupled with pos. electrospray ionization was used for the quantification of genotoxic impurities in multiple reaction monitoring (MRM). Results: The method was validated as per International Conference on Harmonization (ICH) guidelines. The method was linear in the range of 0.30 μg/g to 11.37 μg/g for impurity A and 0.30 μg/g to 11.34 μg/g for impurity B with a correlation coefficient of 0.999. The accuracy of the method was in the range of 98.25 % to 100.53 % for both impurities. Conclusion: A specific, selective, highly sensitive and more accurate anal. method using LC-MS/MS coupled with pos. electrospray ionization has been developed for the quantification of genotoxic impurity (1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole) and its precursor (1-(2,4-difluorophenyl)-2-[1,2,4]triazol-1-yl-ethanone) at 0.3 μg/g with respect to the 5.0 mg/mL of fluconazole.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Product Details of 65705-44-4. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 4-(4-Bromophenyl)-5-methylthiazol-2-amine, is researched, Molecular C10H9BrN2S, CAS is 65705-44-4, about Sequencing [4+1]-Cycloaddition and Aza-Michael Addition Reactions: A Diastereoselective Cascade for the Rapid Access of Pyrido[2′,1′:2,3]/Thiazolo[2′,3′:2,3]imidazo[1,5-a]quinolone Scaffolds as Potential Antibacterial and Anticancer Motifs. Author is Srinivasulu, Vunnam; Khanfar, Monther; Omar, Hany A.; ElAwady, Raafat; Sieburth, Scott McN; Sebastian, Anusha; Zaher, Dana M.; Al-Marzooq, Farah; Hersi, Fatema; Al-Tel, Taleb H..

The design and synthesis of a quality compound library containing a small number of skeletally diverse scaffolds, whose members rapidly deliver new chem. probes active against multiple phenotypes, is paramount in drug discovery. In this context, an efficient one-pot strategy for the synthesis of a mini library of sp3 enriched hexahydropyrido[2′,1′:2,3]imidazo[1,5-a]quinolinium and hexahydrothiazolo[2′,3′:2,3] imidazo[1,5-a]quinolinium architectures, is described. This new one-pot method features a combination of Sc(OTf)3-catalyzed [4+1]-cycloaddition with aza-Michael addition reactions.The cascade results in a rapid and diastereoselective formation of these scaffolds via desymmetrization of the oxidative-dearomatization products of phenols. Phenotypic screening of the mini library against multidrug resistant bacteria and a panel of cancer cell lines identified potential antibacterial and anticancer lead drug candidates.Further investigation of the anticancer leads, indicated their activity as tubulin-polymerization inhibitors, representing a promising approach for cancer therapy.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Non-negative Least Squares Approach to Quantification of 1H Nuclear Magnetic Resonance Spectra of Human Urine, published in 2021-01-19, which mentions a compound: 3222-47-7, mainly applied to non neg least squares method NMR spectra; urine analysis diabetes type two, COA of Formula: C7H7NO2.

Because of its quant. character and capability for high-throughput screening, 1H NMR (NMR) spectroscopy is used extensively in the profiling of biofluids such as urine and blood plasma. However, the narrow frequency bandwidth of 1H NMR spectroscopy leads to a severe overlap of the spectra of components present in the complex mixtures such as biofluids. Therefore, 1H NMR-based metabolomics anal. is focused on targeted studies related to concentrations of the small number of metabolites. Here, we propose a library-based approach to quantify proportions of overlapping metabolites from 1H NMR mixture spectra. The method boils down to the linear non-neg. least squares (NNLS) problem, whereas proportions of the pure components contained in the library stand for the unknowns. The method is validated on an estimation of the proportions of (i) the 78 pure spectra, presumably related to type 2 diabetes mellitus (T2DM), from their synthetic linear mixture; (ii) metabolites present in 62 1H NMR spectra of urine of subjects with T2DM and 62 1H NMR spectra of urine of control subjects. In both cases, the inhouse library of 210 pure component 1H NMR spectra represented the design matrix in the related NNLS problem. The proposed method pinpoints 63 metabolites that in a statistically significant way discriminate the T2DM group from the control group and 46 metabolites discriminating control from the T2DM group. For several T2DM-discriminative metabolites, we prove their presence by independent anal. determination or by pointing out the corresponding findings in the published literature.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Synthesis and antifungal activities of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted group-2-propanols, published in 2004-06-30, which mentions a compound: 86404-63-9, Name is 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, Molecular C10H7F2N3O, Product Details of 86404-63-9.

The title compounds 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(4-alkyloxyphenylpiperazin-1-yl)-2-propanols, e.g. I, and 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted sulfur ether-2-propanols, e.g. II, were synthesized through the reaction of an intermediate epoxide and 4-alkyloxyphenylpiperazines or substituted sulfur alcs. The structures were confirmed by the elementary anal., 1H-MR and IR spectra. MIC80 of all the title compounds were determined by the method recommended by the National Committee for Clin. Laboratory Standards (NCCLS) using the RPMI1640 test medium. The results of the preliminary antifungal test show that all the title compounds exhibited potent antifungal activities to a certain extent. The antifungal activity of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(4-alkyloxyphenylpiperazin-1-yl)-2-propanols was more potent than that of 1-(1H,1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted sulfur ether-2-propanols in vitro. The antifungal activities of the four compounds in 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(4-alkyloxyphenylpiperazin-1-yl)-2-propanols are more potent than that of fluconazole or equal to that of ketoconazole in vitro.

In some applications, this compound(86404-63-9)Product Details of 86404-63-9 is unique.If you want to know more details about this compound, you can contact with the author or consult more relevant literature.

Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics